2012 Volume 69 Issue 8 Pages 493-501
To commercialize polymer materials through research and development processes, it is necessary to satisfy a lot of demands about polymer properties. To achieve these requests, one needs new syntheses cyclically, and it is difficult to shorten the duration of new polymer development. Polymer simulation and modeling, which would synthesize polymers virtually and evaluate properties quantitatively, would make this process more efficient. A coarse-grained model was developed and applied to a fuel cell polyelectrolyte membrane, which has proton conductivity, gas permeability and chemical stability. Analysis results showed that increasing the side chain length leads to increased long-range mobility in regard to proton conductivity. The developed model can evaluate gas permeability and mechanical strength; therefore it is possible to use this process for wide spread industrial polymer design because gas permeability and mechanical strength are important properties for many other polymers.
